Gaussian 16 GINC-EXP-3-27 YUMCAO Title Card Required ES64L-G16RevC.01 15-Oct-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 40 40 85 86 393 (5D, 7F) def2SVP 114 114 C1[X(C10H19N3O7P)] C1[X(C10H19N3O7P)] UM062X def2SVP FTS # opt=(ts,modredundant,gdiis,noeigen,recalc=10,maxstep=10) freq def2svp em=gd3 m062x 305.096661 0 2 AuxInfo=1/0/N:36,33,26,25,24,5,4,1,3,14,30,29,23,10,12,19,21,18,2,16,17,40/E:(16,17)/CRV:3.3,4.3,5.3,12.2,18.1,21.4,22.2/rA:40nCOCCCHHHHOHOHCHOP4O1OHOHNC3C3C3HHN2NHHCHHCHHHH2/rB:s1;s2;s3;s1s4;s1;s3;s4;s5;s5;s10;s4;s12;s1;s14;s14;s16;s17;s17;s19;s17;s21;s3;s23;s23;s24;s25;s26;s25s26;s24;s30;s30;;s33;s33;s33;s36;s36;s36;s14s33;/rC:.4108,-.4911,.5228;-.7135,.2865,.9399;-1.91,-.3654,.6476;-1.557,-1.5292,-.2984;-.1468,-1.873,.1842;1.1259,-.5688,1.3565;-2.3707,-.7729,1.5649;-1.5255,-1.1384,-1.3327;.4579,-2.3721,-.5931;-.2365,-2.6308,1.3564;-.9842,-3.2336,1.2282;-2.3918,-2.6359,-.1731;-3.3096,-2.2993,-.2033;1.0617,.2146,-.6449;.397,.3997,-1.4992;2.2191,-.4484,-1.0935;3.6343,-.1814,-.3935;3.6161,-.0039,1.0688;4.5,-1.4087,-.9351;4.5122,-2.1395,-.3023;4.2027,1.0481,-1.2425;4.8485,1.5595,-.7364;-2.8261,.5955,.0494;-4.1279,.3403,-.3172;-2.5665,1.8874,-.3029;-4.5848,1.5086,-.883;-1.6013,2.3444,-.098;-5.5713,1.6975,-1.3026;-3.6021,2.4553,-.8689;-4.6923,-.9465,-.1234;-5.1887,-1.0098,.7669;-5.3676,-1.1498,-.8575;1.6515,2.6495,.4818;2.6491,2.8818,.0885;.8877,3.3178,.0631;1.5676,2.3891,1.9622;1.756,3.3121,2.5371;.5701,2.0204,2.2409;2.3157,1.6421,2.2612;1.3653,1.4597,-.1594; g16 Output=TS_1_13_r.log nprocshared=8 mem=16GB # opt=(ts,modredundant,gdiis,noeigen,recalc=10,maxstep=10) freq def2sv 1/5=1,8=10,10=4,11=1,18=120,19=11,26=3,38=1,71=10/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-55,124=31,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,8=10,10=4,11=1,18=20,19=11,26=3,71=10/3(3) 2/9=110/2 7/9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-55,124=31,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/5=1,8=10,11=1,18=20,19=11,26=3,71=10/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,44=-1/16 99/9=1/99 Title Card Required Add virtual bond connecting atoms H40 and C14 Dist= 2.59D+00. Add virtual bond connecting atoms H40 and C33 Dist= 2.61D+00. The following ModRedundant input section has been read: B 14 40 B B 33 40 B Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 3 3 3 4 4 4 5 5 10 12 14 14 14 16 17 17 17 19 21 23 23 24 24 25 25 26 26 30 30 33 33 33 33 36 36 36 2 5 6 14 3 4 7 23 5 8 12 9 10 11 13 15 16 40 17 18 19 21 20 22 24 25 26 30 27 29 28 29 31 32 34 35 36 40 37 38 39 1.4292 1.5281 1.1011 1.5117 1.3936 1.5408 1.1045 1.4561 1.5296 1.1061 1.3919 1.104 1.3987 0.9689 0.9781 1.0981 1.4073 1.3705 1.6012 1.4731 1.5966 1.5986 0.9667 0.9668 1.3763 1.3641 1.3762 1.4184 1.0874 1.3097 1.0885 1.3647 1.0213 1.0179 1.0971 1.0978 1.5055 1.3815 1.1035 1.0994 1.0987 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 2 5 5 6 1 2 2 2 4 4 7 3 3 3 5 5 8 1 1 1 4 4 9 5 4 1 1 1 15 15 16 14 16 16 16 18 18 19 17 17 3 3 24 23 23 26 23 23 27 24 24 28 25 24 24 31 34 34 34 35 35 36 33 33 33 37 37 38 1 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 12 14 14 14 14 14 14 16 17 17 17 17 17 17 19 21 23 23 23 24 24 24 25 25 25 26 26 26 29 30 30 30 33 33 33 33 33 33 36 36 36 36 36 36 5 6 14 6 14 14 3 4 7 23 7 23 23 5 8 12 8 12 12 4 9 10 9 10 10 11 13 15 16 40 16 40 40 17 18 19 21 19 21 21 20 22 24 25 25 26 30 30 27 29 29 28 29 29 26 31 32 32 35 36 40 36 40 40 37 38 39 38 39 39 105.6428 109.1642 108.0643 109.9351 114.0861 109.7679 111.0796 106.583 110.8863 108.5236 109.0736 112.978 108.7984 100.7969 108.2854 114.0739 110.3771 110.2333 112.4634 101.716 111.4031 109.1263 112.6097 109.089 112.3478 106.0038 106.6475 114.7768 112.3571 104.2338 109.2243 104.8619 111.0223 120.596 116.3002 101.6978 102.1438 115.8477 116.0365 102.6087 111.4629 111.4843 125.6046 127.6869 106.6667 105.4373 120.5412 133.9652 121.218 111.8294 126.9447 127.3521 110.2172 122.4283 105.8475 111.6331 110.2813 107.0856 111.5294 116.0865 101.7957 116.2008 101.7174 107.212 110.9888 110.9663 110.3202 107.6558 108.0988 108.7085 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A71 A72 14 14 40 40 33 33 17 17 -1 -2 179.5733 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 187.4456 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 5 6 14 2 2 2 6 6 6 14 14 14 2 2 2 5 5 5 6 6 6 1 1 1 2 2 2 7 7 7 23 23 23 2 2 4 4 7 7 3 3 3 8 8 8 12 12 12 3 5 8 1 4 9 1 15 40 1 1 1 15 15 15 16 16 16 14 14 14 16 18 21 16 18 19 3 3 25 25 3 3 24 24 23 23 30 30 23 23 26 26 23 27 24 28 34 34 34 35 35 35 40 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 17 17 17 17 17 17 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 26 26 33 33 33 33 33 33 33 33 33 2 2 2 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 14 14 14 3 3 3 4 4 4 4 4 4 4 4 4 23 23 23 23 23 23 5 5 5 5 5 5 5 5 5 12 12 12 10 10 10 16 16 16 33 33 33 33 33 33 33 33 33 17 17 17 19 19 19 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 30 30 30 30 29 29 29 29 36 36 36 36 36 36 36 36 36 3 3 3 4 9 10 4 9 10 4 9 10 15 16 40 15 16 40 15 16 40 4 7 23 5 8 12 5 8 12 5 8 12 24 25 24 25 24 25 1 9 10 1 9 10 1 9 10 13 13 13 11 11 11 17 17 17 34 35 36 34 35 36 34 35 36 18 19 21 20 20 20 22 22 22 26 30 26 30 27 29 27 29 28 29 28 29 31 32 31 32 26 26 25 25 37 38 39 37 38 39 37 38 39 -11.7248 -129.8992 110.7621 30.766 150.9647 -84.4117 148.4238 -91.3775 33.246 -87.7819 32.4168 157.0403 -56.9483 177.4626 57.164 60.2113 -65.3778 174.3237 -175.9044 58.5065 -61.792 -12.5083 106.0843 -134.4699 31.1079 -84.7626 149.1954 -88.6647 155.4647 29.4227 150.207 34.3365 -91.7055 -176.8425 5.8302 65.1875 -112.1399 -56.0966 126.5761 -36.4636 -155.8099 78.7416 77.8394 -41.5068 -166.9554 -157.3186 83.3351 -42.1134 49.0897 161.6306 -74.73 149.5774 39.2463 -86.3541 -84.7456 146.6945 31.5426 139.2158 -104.2476 17.5196 -100.2576 16.2791 138.0463 19.5762 136.1128 -102.12 37.9101 164.7061 -89.4762 -96.1077 30.9828 158.4392 155.8965 28.3412 -98.995 -177.5606 0.0772 0.2319 177.8696 -3.6501 177.3035 178.618 -0.4284 179.4739 0.0225 2.3009 -177.1505 93.702 -147.383 -89.4622 29.4527 0.4346 -178.545 -0.2771 -179.7605 68.8104 -171.5269 -50.9834 -65.3217 54.341 174.8844 -178.2382 -58.5755 61.968 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 414 A 393 A 670 414 2094.3560258413 40 1.00e+00 60 F Berny optimization. saddle point Step number 4 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.05371 0.00093 0.00110 0.00158 0.00190 0.00233 0.00282 0.00438 0.00446 0.00558 0.00598 0.00748 0.00906 0.01218 0.01906 0.02129 0.02298 0.02474 0.02687 0.02859 0.03012 0.03085 0.03464 0.03815 0.04025 0.04184 0.04206 0.04410 0.04606 0.04957 0.05034 0.05140 0.05219 0.05275 0.05309 0.05719 0.05845 0.06317 0.06606 0.06965 0.07157 0.07495 0.08235 0.08484 0.09375 0.09781 0.10253 0.10568 0.11149 0.11341 0.11981 0.12319 0.13134 0.13759 0.14110 0.14415 0.14523 0.14658 0.15206 0.15692 0.16111 0.16335 0.16437 0.18415 0.18791 0.19609 0.20070 0.20729 0.21273 0.21957 0.22330 0.23682 0.24232 0.25103 0.26971 0.28962 0.30217 0.31909 0.32302 0.32381 0.32734 0.32823 0.33157 0.33643 0.33723 0.34625 0.34829 0.35002 0.35137 0.35359 0.35954 0.36452 0.36829 0.37308 0.38149 0.39367 0.39524 0.40646 0.41991 0.43516 0.44051 0.44109 0.44805 0.46109 0.47546 0.49238 0.50506 0.52619 0.54202 0.54235 0.56403 0.60762 0.64413 0.70249 R38 R18 D98 D100 D96 1 0.68198 -0.67711 0.07424 -0.07221 0.06940 D99 D55 D13 D97 D101 1 2 0.00022175 0.00000003 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.70106 2.88770 2.08078 2.85682 2.63360 2.91160 2.08715 2.75168 2.89054 2.09029 2.63020 2.08634 2.64314 1.83094 1.84833 2.07525 2.66001 2.55783 3.02574 2.78383 3.01733 3.02097 1.82687 1.82705 2.60092 2.57778 2.60060 2.68039 2.05489 2.47491 2.05691 2.57885 1.92995 1.92359 2.07365 2.07499 2.84645 2.56339 2.08504 2.07760 2.07617 1.84400 1.90516 1.88543 1.91870 1.99140 1.91616 1.93864 1.86009 1.93531 1.89400 1.90363 1.97209 1.89894 1.75924 1.88996 1.99104 1.92641 1.92376 1.96294 1.77539 1.94429 1.90476 1.96520 1.90403 1.96082 1.85011 1.86132 2.00214 1.96154 1.82237 1.90522 1.83026 1.93624 2.10800 2.02904 1.77572 1.78318 2.02219 2.02579 1.78959 1.94575 1.94593 2.19236 2.22850 1.86162 1.84024 2.10397 2.33801 2.11576 1.95183 2.21545 2.22269 1.92367 2.13679 1.84738 1.94834 1.92480 1.86900 1.94323 2.02333 1.78177 2.02513 1.77806 1.87515 1.93782 1.93668 1.92512 1.87903 1.88680 1.89679 3.13521 3.25458 -0.20295 -2.26549 1.93487 0.53591 2.63355 -1.47451 2.58938 -1.59616 0.57896 -1.53259 0.56505 2.74018 -0.99191 3.10132 1.00123 1.05285 -1.13711 3.04599 -3.06776 1.02547 -1.07462 -0.21991 1.84976 -2.34871 0.54378 -1.47852 2.60463 -1.54652 2.71437 0.51433 2.62239 0.60010 -1.59995 -3.08758 0.09970 1.13672 -1.95919 -0.98021 2.20707 -0.63628 -2.71916 1.37467 1.35870 -0.72418 -2.91353 -2.74561 1.45470 -0.73466 0.85721 2.82135 -1.30402 2.61010 0.68422 -1.50767 -1.46865 2.57268 0.56429 2.42603 -1.82693 0.29964 -1.75208 0.27815 2.40472 0.33253 2.36275 -1.79386 0.64318 2.85663 -1.58070 -1.66976 0.54814 2.77259 2.72625 0.50029 -1.72187 -3.09963 0.00102 0.00423 3.10488 -0.06338 3.09517 3.11698 -0.00766 3.13235 0.00027 0.03975 -3.09234 1.63629 -2.57144 -1.56014 0.51532 0.00769 -3.11577 -0.00482 -3.13746 1.19605 -2.99810 -0.89514 -1.13314 0.95590 3.05887 -3.10833 -1.01930 1.08367 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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-0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00006 0.00007 0.00007 -0.00000 0.00001 -0.00000 -0.00016 -0.00018 -0.00019 0.00023 0.00023 0.00020 0.00021 0.00021 0.00018 0.00025 0.00024 0.00022 0.00026 0.00024 0.00026 -0.00043 -0.00044 -0.00043 -0.00016 -0.00017 -0.00017 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00006 0.00006 0.00007 0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 -0.00009 -0.00009 -0.00006 -0.00006 -0.00006 -0.00007 -0.00008 -0.00007 2.70106 2.88769 2.08078 2.85682 2.63360 2.91160 2.08715 2.75168 2.89054 2.09029 2.63020 2.08634 2.64314 1.83094 1.84832 2.07525 2.66001 2.55780 3.02574 2.78383 3.01732 3.02097 1.82687 1.82705 2.60092 2.57777 2.60060 2.68039 2.05489 2.47491 2.05691 2.57885 1.92995 1.92359 2.07365 2.07499 2.84645 2.56332 2.08504 2.07759 2.07617 1.84399 1.90516 1.88544 1.91870 1.99141 1.91614 1.93864 1.86010 1.93531 1.89401 1.90364 1.97208 1.89893 1.75924 1.88997 1.99103 1.92642 1.92376 1.96294 1.77538 1.94429 1.90475 1.96520 1.90403 1.96082 1.85011 1.86131 2.00215 1.96151 1.82234 1.90523 1.83025 1.93628 2.10799 2.02906 1.77571 1.78318 2.02218 2.02578 1.78962 1.94573 1.94593 2.19235 2.22851 1.86162 1.84024 2.10397 2.33801 2.11576 1.95183 2.21545 2.22269 1.92367 2.13678 1.84738 1.94834 1.92480 1.86899 1.94322 2.02333 1.78177 2.02512 1.77806 1.87517 1.93782 1.93668 1.92513 1.87902 1.88680 1.89680 3.13530 3.25460 -0.20309 -2.26562 1.93475 0.53599 2.63364 -1.47442 2.58945 -1.59609 0.57904 -1.53253 0.56512 2.74024 -0.99189 3.10133 1.00123 1.05287 -1.13709 3.04599 -3.06774 1.02548 -1.07462 -0.21977 1.84990 -2.34857 0.54370 -1.47861 2.60454 -1.54660 2.71428 0.51424 2.62232 0.60002 -1.60002 -3.08759 0.09969 1.13669 -1.95921 -0.98023 2.20705 -0.63628 -2.71916 1.37466 1.35871 -0.72417 -2.91353 -2.74560 1.45470 -0.73466 0.85727 2.82142 -1.30395 2.61009 0.68423 -1.50767 -1.46881 2.57250 0.56410 2.42626 -1.82670 0.29984 -1.75187 0.27836 2.40490 0.33278 2.36300 -1.79364 0.64344 2.85687 -1.58044 -1.67020 0.54770 2.77215 2.72609 0.50011 -1.72204 -3.09963 0.00103 0.00423 3.10488 -0.06338 3.09517 3.11698 -0.00766 3.13235 0.00027 0.03974 -3.09235 1.63634 -2.57138 -1.56007 0.51538 0.00769 -3.11577 -0.00482 -3.13746 1.19596 -2.99820 -0.89522 -1.13320 0.95583 3.05881 -3.10840 -1.01937 1.08360 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000990 0.000222 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.897623e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 3 3 3 4 4 4 5 5 10 12 14 14 14 16 17 17 17 19 21 23 23 24 24 25 25 26 26 30 30 33 33 33 33 36 36 36 2 5 6 14 3 4 7 23 5 8 12 9 10 11 13 15 16 40 17 18 19 21 20 22 24 25 26 30 27 29 28 29 31 32 34 35 36 40 37 38 39 1.4293 1.5281 1.1011 1.5118 1.3936 1.5407 1.1045 1.4561 1.5296 1.1061 1.3918 1.104 1.3987 0.9689 0.9781 1.0982 1.4076 1.3535 1.6012 1.4731 1.5967 1.5986 0.9667 0.9668 1.3763 1.3641 1.3762 1.4184 1.0874 1.3097 1.0885 1.3647 1.0213 1.0179 1.0973 1.098 1.5063 1.3565 1.1034 1.0994 1.0987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 2 5 5 6 1 2 2 2 4 4 7 3 3 3 5 5 8 1 1 1 4 4 9 5 4 1 1 1 15 15 16 14 16 16 16 18 18 19 17 17 3 3 24 23 23 26 23 23 27 24 24 28 25 24 24 31 34 34 34 35 35 36 33 33 33 37 37 38 1 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 12 14 14 14 14 14 14 16 17 17 17 17 17 17 19 21 23 23 23 24 24 24 25 25 25 26 26 26 29 30 30 30 33 33 33 33 33 33 36 36 36 36 36 36 5 6 14 6 14 14 3 4 7 23 7 23 23 5 8 12 8 12 12 4 9 10 9 10 10 11 13 15 16 40 16 40 40 17 18 19 21 19 21 21 20 22 24 25 25 26 30 30 27 29 29 28 29 29 26 31 32 32 35 36 40 36 40 40 37 38 39 38 39 39 105.6536 109.1578 108.0271 109.9333 114.0989 109.7876 111.0761 106.5753 110.8854 108.5184 109.0702 112.9923 108.8013 100.7968 108.287 114.0782 110.3753 110.2236 112.4684 101.7221 111.3997 109.1346 112.5974 109.0928 112.3465 106.0035 106.6458 114.7139 112.3877 104.4142 109.1608 104.866 110.9381 120.7796 116.2555 101.7414 102.1686 115.8631 116.0694 102.5357 111.4831 111.4937 125.6128 127.6839 106.6631 105.4381 120.5485 133.9581 121.2241 111.8316 126.9362 127.3508 110.2182 122.4288 105.8472 111.6315 110.2831 107.0856 111.3388 115.9283 102.0877 116.0317 101.8752 107.4384 111.0289 110.9638 110.301 107.6603 108.1057 108.6783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A71 14 40 33 17 -1 179.6341 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 5 6 14 2 2 2 6 6 6 14 14 14 2 2 2 5 5 5 6 6 6 1 1 1 2 2 2 7 7 7 23 23 23 2 2 4 4 7 7 3 3 3 8 8 8 12 12 12 3 5 8 1 4 9 1 15 40 1 1 1 15 15 15 16 16 16 14 14 14 16 18 21 16 18 19 3 3 25 25 3 3 24 24 23 23 30 30 23 23 26 26 23 27 24 28 34 34 34 35 35 35 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 17 17 17 17 17 17 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 26 26 33 33 33 33 33 33 33 33 2 2 2 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 14 14 14 3 3 3 4 4 4 4 4 4 4 4 4 23 23 23 23 23 23 5 5 5 5 5 5 5 5 5 12 12 12 10 10 10 16 16 16 33 33 33 33 33 33 33 33 33 17 17 17 19 19 19 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 30 30 30 30 29 29 29 29 36 36 36 36 36 36 36 36 3 3 3 4 9 10 4 9 10 4 9 10 15 16 40 15 16 40 15 16 40 4 7 23 5 8 12 5 8 12 5 8 12 24 25 24 25 24 25 1 9 10 1 9 10 1 9 10 13 13 13 11 11 11 17 17 17 34 35 36 34 35 36 34 35 36 18 19 21 20 20 20 22 22 22 26 30 26 30 27 29 27 29 28 29 28 29 31 32 31 32 26 26 25 25 37 38 39 37 38 39 37 38 -11.6281 -129.803 110.86 30.7053 150.8915 -84.483 148.3605 -91.4533 33.1722 -87.8112 32.375 157.0005 -56.8321 177.6927 57.3664 60.3237 -65.1514 174.5223 -175.7696 58.7552 -61.5711 -12.6001 105.9832 -134.5713 31.1562 -84.7128 149.2341 -88.6091 155.5218 29.4687 150.252 34.3829 -91.6702 -176.9054 5.7124 65.129 -112.2532 -56.1621 126.4557 -36.4564 -155.7964 78.7627 77.8477 -41.4923 -166.9332 -157.312 83.3479 -42.093 49.1144 161.6516 -74.7149 149.5476 39.2032 -86.3831 -84.1473 147.4038 32.3316 139.0012 -104.6753 17.1682 -100.3868 15.9367 137.7802 19.0524 135.3759 -102.7806 36.8517 163.673 -90.5674 -95.6704 31.406 158.8576 156.2028 28.6644 -98.6558 -177.5955 0.0587 0.2421 177.8964 -3.6314 177.34 178.5898 -0.4387 179.4705 0.0152 2.2772 -177.1781 93.7523 -147.3327 -89.3895 29.5255 0.4403 -178.5203 -0.276 -179.763 68.5284 -171.7786 -51.2875 -64.9241 54.7689 175.2601 -178.0945 -58.4015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.096661 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AuxInfo=1/0/N:36,33,26,25,24,5,4,1,3,14,30,29,23,10,12,19,21,18,2,16,17,40/E:(16,17)/CRV:3.3,4.3,5.3,12.2,18.1,21.4,22.2/rA:40nCOCCCHHHHOHOHCHOP4O1OHOHNC3C3C3HHN2NHHCHHCHHHH2/rB:s1;s2;s3;s1s4;s1;s3;s4;s5;s5;s10;s4;s12;s1;s14;s14;s16;s17;s17;s19;s17;s21;s3;s23;s23;s24;s25;s26;s25s26;s24;s30;s30;;s33;s33;s33;s36;s36;s36;s14s33;/rC:.4121,-.4835,.5246;-.7155,.2892,.9424;-1.9094,-.3669,.6482;-1.5514,-1.5262,-.3014;-.1402,-1.8662,.1808;1.1261,-.5613,1.3592;-2.3681,-.7793,1.5643;-1.5208,-1.1319,-1.3344;.4668,-2.3602,-.598;-.2276,-2.6287,1.3502;-.9732,-3.2335,1.2196;-2.3818,-2.6365,-.1803;-3.301,-2.3035,-.2102;1.0616,.2288,-.6399;.3958,.4157,-1.493;2.2195,-.4308,-1.0934;3.6347,-.1803,-.3876;3.611,-.0003,1.0743;4.4887,-1.4186,-.9231;4.4838,-2.1512,-.2925;4.2232,1.04,-1.2362;4.8767,1.5412,-.7297;-2.8296,.5921,.0534;-4.1301,.3326,-.315;-2.576,1.887,-.2927;-4.5922,1.5013,-.8757;-1.6133,2.3478,-.0848;-5.5794,1.6875,-1.2948;-3.614,2.4526,-.8566;-4.6888,-.9576,-.1272;-5.1861,-1.0267,.7622;-5.3622,-1.161,-.863;1.6466,2.6337,.4546;2.6448,2.8626,.0605;.8859,3.3007,.0277;1.5626,2.4006,1.9403;1.7516,3.3332,2.4988;.565,2.0373,2.2257;2.31,1.6582,2.2525;1.3621,1.4575,-.1582; 0.5072795 0.1626235 0.1393435 0.7600 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 117 vectors produced by pass 0 Test12= 5.26D-14 1.00D-09 XBig12= 2.73D-01 1.14D-01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 5.26D-14 1.00D-09 XBig12= 2.48D-02 2.57D-02. 117 vectors produced by pass 2 Test12= 5.26D-14 1.00D-09 XBig12= 3.42D-04 2.87D-03. 117 vectors produced by pass 3 Test12= 5.26D-14 1.00D-09 XBig12= 3.74D-06 1.85D-04. 117 vectors produced by pass 4 Test12= 5.26D-14 1.00D-09 XBig12= 4.35D-08 2.53D-05. 117 vectors produced by pass 5 Test12= 5.26D-14 1.00D-09 XBig12= 3.21D-10 1.24D-06. 113 vectors produced by pass 6 Test12= 5.26D-14 1.00D-09 XBig12= 2.12D-12 9.57D-08. 45 vectors produced by pass 7 Test12= 5.26D-14 1.00D-09 XBig12= 1.50D-14 7.59D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 860 with 123 vectors. 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-0.556 1.968 -1.319 -0.52 1.839 37 H 1 0.8614 -0.2864 0.4195 0.2105 0.9529 0.2183 -0.4622 -0.0998 0.8811 -0.0078 -0.0046 0.0124 -4.148 -2.47 6.619 -1.48 -0.881 2.362 -1.384 -0.824 2.208 38 H 1 0.916 -0.0982 -0.3889 0.1965 0.9551 0.2216 0.3496 -0.2794 0.8943 -0.0078 -0.0046 0.0124 -4.183 -2.441 6.624 -1.492 -0.871 2.364 -1.395 -0.814 2.209 39 H 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 6 8 6 6 6 1 1 1 1 8 1 8 1 6 1 8 15 8 8 1 8 1 7 6 6 6 1 1 7 7 1 1 6 1 1 6 1 1 1 1 0.000000579 0.000000964 -0.000005373 0.000002751 -0.000001728 0.000000847 -0.000000134 -0.000001409 -0.000000002 -0.000000035 0.000000823 -0.000000517 0.000001045 -0.000000984 -0.000000390 0.000003576 -0.000000272 0.000000798 0.000000272 -0.000001177 -0.000000250 0.000000012 0.000000640 -0.000000542 0.000000620 0.000000591 -0.000000810 0.000000352 -0.000000109 -0.000001021 0.000000969 -0.000000783 -0.000001689 0.000002087 -0.000000582 -0.000001046 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0.554 -0.0438 -0.553 0.832 -0.0084 -0.004 0.0124 -4.469 -2.132 6.601 -1.595 -0.761 2.355 -1.491 -0.711 2.202 6 H 1 0.5376 -0.3157 0.7819 -0.1325 0.8841 0.4481 0.8327 0.3445 -0.4334 -0.0015 -0.001 0.0025 -0.778 -0.556 1.334 -0.278 -0.198 0.476 -0.259 -0.186 0.445 7 H 1 -0.5175 0.8184 0.2497 -0.0652 -0.3287 0.9422 0.8532 0.4713 0.2235 -0.0031 -0.0025 0.0056 -1.637 -1.339 2.976 -0.584 -0.478 1.062 -0.546 -0.447 0.993 8 H 1 0.8584 -0.1947 0.4746 -0.4876 -0.0223 0.8728 0.1593 0.9806 0.1141 -0.0048 -0.0025 0.0073 -2.58 -1.339 3.919 -0.921 -0.478 1.398 -0.861 -0.447 1.307 9 H 1 0.0782 0.3525 0.9325 0.9762 -0.217 2.0E-4 0.2024 0.9103 -0.3611 -0.0067 -0.0047 0.0115 0.487 0.342 -0.829 0.174 0.122 -0.296 0.162 0.114 -0.276 10 O 17 -0.5425 0.5767 0.6108 0.684 -0.1189 0.7197 0.4877 0.8082 -0.33 -0.0015 -0.001 0.0025 -0.785 -0.54 1.325 -0.28 -0.193 0.473 -0.262 -0.18 0.442 11 H 1 -0.6207 0.7114 0.3297 -0.0073 -0.4258 0.9048 0.784 0.5591 0.2695 -0.0014 -3.0E-4 0.0017 0.103 0.021 -0.124 0.037 0.008 -0.044 0.034 0.007 -0.041 12 O 17 0.1976 -0.2801 0.9394 -0.4858 0.8044 0.342 0.8515 0.5239 -0.0228 -8.0E-4 -7.0E-4 0.0015 -0.421 -0.383 0.804 -0.15 -0.137 0.287 -0.14 -0.128 0.268 13 H 1 0.926 -0.2061 -0.3163 0.2126 -0.4075 0.8881 0.3119 0.8897 0.3335 -0.3182 -0.3052 0.6234 -42.704 -40.952 83.655 -15.238 -14.613 29.85 -14.244 -13.66 27.904 14 C 13 0.7842 -0.0612 -0.6174 0.0693 0.9975 -0.0108 0.6166 -0.0343 0.7866 -0.0384 -0.0088 0.0472 -20.48 -4.689 25.168 -7.308 -1.673 8.981 -6.831 -1.564 8.395 15 H 1 0.9522 -0.0032 -0.3055 0.2934 -0.2694 0.9173 0.0852 0.963 0.2556 -0.1145 -0.0839 0.1984 8.284 6.07 -14.354 2.956 2.166 -5.122 2.763 2.025 -4.788 16 O 17 0.4257 0.7829 -0.4537 -0.2022 0.571 0.7957 0.882 -0.247 0.4014 -0.0189 -0.0143 0.0332 -4.087 -3.096 7.183 -1.458 -1.105 2.563 -1.363 -1.033 2.396 17 P 31 0.655 0.4944 -0.5715 -0.0202 0.7675 0.6408 0.7554 -0.4082 0.5127 -0.006 -0.0039 0.0098 0.431 0.282 -0.713 0.154 0.101 -0.254 0.144 0.094 -0.238 18 O 17 0.885 0.0863 0.4576 -0.3731 -0.4566 0.8077 -0.2786 0.8855 0.3719 -0.0023 -1.0E-4 0.0024 0.165 0.01 -0.175 0.059 0.004 -0.063 0.055 0.004 -0.058 19 O 17 -0.4383 -0.4593 0.7726 0.5009 0.5888 0.6343 0.7463 -0.6651 0.028 -0.0016 -0.0012 0.0028 -0.847 -0.626 1.473 -0.302 -0.224 0.526 -0.282 -0.209 0.491 20 H 1 8.0E-4 0.8739 0.4861 0.4636 -0.431 0.7742 0.886 0.2248 -0.4055 -0.0071 -0.0066 0.0136 0.513 0.474 -0.987 0.183 0.169 -0.352 0.171 0.158 -0.329 21 O 17 0.1723 -0.5767 0.7986 0.1039 0.8168 0.5675 0.9795 0.0149 -0.2007 -0.0028 -0.0016 0.0043 -1.475 -0.828 2.303 -0.526 -0.295 0.822 -0.492 -0.276 0.768 22 H 1 0.1029 -0.4444 0.8899 -0.0432 0.8918 0.4504 0.9938 0.0848 -0.0726 -0.0017 -0.0013 0.0029 -0.064 -0.048 0.113 -0.023 -0.017 0.04 -0.021 -0.016 0.038 23 N 14 -0.0078 -0.1308 0.9914 -0.1207 0.9843 0.1289 0.9927 0.1186 0.0235 -8.0E-4 -7.0E-4 0.0015 -0.108 -0.088 0.197 -0.039 -0.032 0.07 -0.036 -0.03 0.066 24 C 13 -0.1291 -0.5154 0.8472 0.1277 0.8386 0.5296 0.9834 -0.1766 0.0424 -0.0018 -0.0013 0.0031 -0.244 -0.178 0.422 -0.087 -0.063 0.15 -0.081 -0.059 0.141 25 C 13 0.1185 0.7539 -0.6463 -0.041 0.654 0.7554 0.9921 -0.063 0.1084 -6.0E-4 -5.0E-4 0.0011 -0.083 -0.068 0.151 -0.03 -0.024 0.054 -0.028 -0.023 0.05 26 C 13 -0.1343 -0.4145 0.9001 0.2195 0.8733 0.4349 0.9663 -0.2559 0.0263 -0.0036 -0.0022 0.0057 -1.915 -1.15 3.065 -0.683 -0.41 1.094 -0.639 -0.384 1.022 27 H 1 -0.1824 -0.3973 0.8994 -0.006 0.9151 0.4031 0.9832 -0.0682 0.1693 -4.0E-4 -4.0E-4 7.0E-4 -0.209 -0.188 0.397 -0.075 -0.067 0.142 -0.07 -0.063 0.132 28 H 1 -0.1836 -0.145 0.9722 0.1865 0.966 0.1793 0.9652 -0.2142 0.1503 -0.001 -8.0E-4 0.0017 -0.038 -0.029 0.067 -0.013 -0.01 0.024 -0.013 -0.01 0.022 29 N 14 0.1025 -0.2776 0.9552 -0.2727 0.9156 0.2954 0.9566 0.2908 -0.0181 -5.0E-4 -5.0E-4 0.001 -0.021 -0.018 0.039 -0.007 -0.007 0.014 -0.007 -0.006 0.013 30 N 14 0.2431 -0.3647 0.8988 -0.2069 0.8858 0.4153 0.9477 0.2869 -0.1399 -4.0E-4 -4.0E-4 8.0E-4 -0.222 -0.199 0.42 -0.079 -0.071 0.15 -0.074 -0.066 0.14 31 H 1 -0.0022 -0.2931 0.9561 -0.3052 0.9107 0.2784 0.9523 0.2912 0.0915 -4.0E-4 -4.0E-4 7.0E-4 -0.207 -0.191 0.398 -0.074 -0.068 0.142 -0.069 -0.064 0.133 32 H 1 -0.1027 -0.391 0.9146 0.9711 -0.2386 0.0071 0.2154 0.8889 0.4042 -0.3282 -0.3197 0.6479 -44.047 -42.898 86.946 -15.717 -15.307 31.024 -14.693 -14.309 29.002 33 C 13 0.4088 -0.4409 0.7991 -0.115 0.8437 0.5243 0.9054 0.3062 -0.2942 -0.043 -0.0078 0.0508 -22.937 -4.18 27.117 -8.185 -1.492 9.676 -7.651 -1.394 9.045 34 H 1 -0.5958 -0.195 0.7791 0.478 0.6934 0.5391 -0.6453 0.6937 -0.3199 -0.0427 -0.0083 0.0511 -22.804 -4.442 27.245 -8.137 -1.585 9.722 -7.606 -1.482 9.088 35 H 1 0.9688 -0.2449 0.039 0.2319 0.8391 -0.4921 0.0878 0.4858 0.8697 -0.0123 -0.0077 0.02 -1.655 -1.031 2.686 -0.591 -0.368 0.958 -0.552 -0.344 0.896 36 C 13 0.9769 -0.2124 0.0237 0.2025 0.8842 -0.421 0.0684 0.4161 0.9067 -0.0074 -0.0029 0.0103 -3.924 -1.554 5.478 -1.4 -0.555 1.955 -1.309 -0.518 1.827 37 H 1 0.8616 -0.2834 0.4211 0.2176 0.9557 0.1982 -0.4586 -0.0791 0.8851 -0.0078 -0.0046 0.0124 -4.153 -2.469 6.622 -1.482 -0.881 2.363 -1.385 -0.823 2.209 38 H 1 0.9172 -0.1044 -0.3845 0.1934 0.9604 0.2006 0.3483 -0.2584 0.9011 -0.0078 -0.0046 0.0124 -4.186 -2.441 6.627 -1.494 -0.871 2.365 -1.396 -0.814 2.21 39 H 1 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6149 -2.7767 -0.1808 3.2172 -98.7359 -136.0784 -140.2580 16.6328 -3.1347 2.5576 26.2882 -11.0543 -15.2339 16.6328 -3.1347 2.5576 -42.7874 -56.5873 0.0448 82.1397 -73.4583 9.8791 -20.6298 -11.4070 12.3615 -10.8119 -5404.7316 -2096.4578 -746.9139 432.6277 21.5646 101.5026 11.5700 -38.2582 3.2092 -1431.2795 -1347.6464 -486.2192 -23.6146 -54.6802 46.0786 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1423.3030388 0.759347 0. 0.750043 5.332E-9 1.347E-6 19.566391,-8.2482257,-11.3181653,12.347507,-2.2954835,1.9126716 C01 [X(C10H19N3O7P1)] -0.6362577 -1.0917173 -0.0737153 0.|0.|0.|0.|0.|0. -0.000000030 0.000000057 -0.000000902 0.000000328 -0.000001065 0.000001503 0.000000284 -0.000000428 -0.000000503 0.000000298 0.000000118 -0.000000893 0.000000267 0.000000139 -0.000001289 0.000000534 -0.000000560 -0.000000949 0.000000056 -0.000000886 -0.000000261 -0.000000400 0.000000635 -0.000000525 0.000000354 0.000000374 -0.000001364 0.000000339 -0.000000571 -0.000001515 0.000000624 -0.000000717 -0.000001795 0.000000432 -0.000000161 -0.000000795 0.000000290 -0.000000205 -0.000001052 0.000001657 0.000010057 0.000001523 -0.000000021 0.000001312 -0.000000193 -0.000000286 -0.000000551 0.000001228 0.000000038 0.000001599 -0.000001156 0.000000227 -0.000000445 -0.000000819 -0.000001306 0.000000577 -0.000002647 0.000001319 0.000001377 -0.000001516 0.000000136 0.000001146 -0.000000221 -0.000000701 0.000001461 0.000000082 0.000000068 -0.000000080 0.000000617 -0.000000065 -0.000000369 0.000000634 -0.000000277 -0.000000148 0.000001365 -0.000000416 -0.000000117 0.000001604 -0.000000278 -0.000000054 0.000001405 -0.000000459 0.000000120 0.000001748 -0.000000451 0.000000226 0.000001769 0.000000106 -0.000000309 0.000000303 0.000000208 -0.000000955 0.000000085 0.000000071 -0.000000132 0.000000114 -0.000001493 -0.000004292 -0.000001641 -0.000000416 0.000000300 0.000000754 -0.000000979 -0.000000107 0.000001782 0.000000280 -0.000001339 0.000000777 0.000000132 -0.000001052 0.000001394 0.000000087 -0.000000980 0.000000908 0.000000080 -0.000000816 0.000000375 -0.000000636 -0.000003157 0.000000066 305.096661 AuxInfo=1/0/N:36,33,26,25,24,5,4,1,3,14,30,29,23,10,12,19,21,18,2,16,17,40/E:(16,17)/CRV:3.3,4.3,5.3,12.2,18.1,21.4,22.2/rA:40nCOCCCHHHHOHOHCHOP4O1OHOHNC3C3C3HHN2NHHCHHCHHHH2/rB:s1;s2;s3;s1s4;s1;s3;s4;s5;s5;s10;s4;s12;s1;s14;s14;s16;s17;s17;s19;s17;s21;s3;s23;s23;s24;s25;s26;s25s26;s24;s30;s30;;s33;s33;s33;s36;s36;s36;s14s33;/rC:.4116,-.4846,.5259;-.7154,.2881,.9453;-1.9097,-.3663,.6494;-1.5526,-1.5237,-.3028;-.1417,-1.8661,.1789;1.1254,-.5649,1.3605;-2.369,-.7805,1.5645;-1.5215,-1.1271,-1.3349;.4649,-2.3588,-.6009;-.23,-2.6311,1.3465;-.9761,-3.235,1.2144;-2.384,-2.6337,-.1843;-3.3029,-2.2998,-.2136;1.062,.2297,-.6369;.3965,.4192,-1.4897;2.2194,-.4297,-1.0916;3.6347,-.182,-.385;3.6109,-.0054,1.0773;4.4877,-1.4198,-.9232;4.4821,-2.1539,-.2942;4.2244,1.0397,-1.2307;4.8782,1.5391,-.723;-2.8291,.5948,.0566;-4.1297,.3372,-.3126;-2.5743,1.8902,-.2865;-4.5907,1.5076,-.8707;-1.6112,2.3498,-.0774;-5.5776,1.6956,-1.2896;-3.6117,2.458,-.8493;-4.6895,-.9529,-.1278;-5.187,-1.0236,.7613;-5.363,-1.154,-.8642;1.6488,2.6317,.4632;2.6473,2.8607,.0698;.8888,3.3003,.0377;1.5644,2.3952,1.9484;1.7541,3.3264,2.509;.5664,2.0321,2.2328;2.3111,1.6516,2.259;1.3635,1.4571,-.1523; Gaussian 16 GINC-EXP-3-27 YUMCAO Title Card Required ES64L-G16RevC.01 114 C1[X(C10H19N3O7P)] UM062X def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.096661 AuxInfo=1/0/N:36,33,26,25,24,5,4,1,3,14,30,29,23,10,12,19,21,18,2,16,17,40/E:(16,17)/CRV:3.3,4.3,5.3,12.2,18.1,21.4,22.2/rA:40nCOCCCHHHHOHOHCHOP4O1OHOHNC3C3C3HHN2NHHCHHCHHHH2/rB:s1;s2;s3;s1s4;s1;s3;s4;s5;s5;s10;s4;s12;s1;s14;s14;s16;s17;s17;s19;s17;s21;s3;s23;s23;s24;s25;s26;s25s26;s24;s30;s30;;s33;s33;s33;s36;s36;s36;s14s33;/rC:.4116,-.4846,.5259;-.7154,.2881,.9453;-1.9097,-.3663,.6494;-1.5526,-1.5237,-.3028;-.1417,-1.8661,.1789;1.1254,-.5649,1.3605;-2.369,-.7805,1.5645;-1.5215,-1.1271,-1.3349;.4649,-2.3588,-.6009;-.23,-2.6311,1.3465;-.9761,-3.235,1.2144;-2.384,-2.6337,-.1843;-3.3029,-2.2998,-.2136;1.062,.2297,-.6369;.3965,.4192,-1.4897;2.2194,-.4297,-1.0917;3.6347,-.182,-.385;3.6109,-.0054,1.0773;4.4877,-1.4198,-.9232;4.4821,-2.1539,-.2942;4.2244,1.0397,-1.2307;4.8782,1.5391,-.723;-2.8291,.5948,.0566;-4.1297,.3372,-.3126;-2.5743,1.8902,-.2865;-4.5907,1.5076,-.8707;-1.6112,2.3498,-.0774;-5.5776,1.6956,-1.2896;-3.6117,2.458,-.8493;-4.6895,-.9529,-.1278;-5.187,-1.0236,.7613;-5.363,-1.154,-.8642;1.6488,2.6317,.4632;2.6473,2.8607,.0698;.8888,3.3003,.0377;1.5644,2.3952,1.9484;1.7541,3.3264,2.509;.5664,2.0321,2.2328;2.3111,1.6516,2.259;1.3635,1.4571,-.1523; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 3 3 3 4 4 4 5 5 10 12 14 14 14 16 17 17 17 19 21 23 23 24 24 25 25 26 26 30 30 33 33 33 33 36 36 36 2 5 6 14 3 4 7 23 5 8 12 9 10 11 13 15 16 40 17 18 19 21 20 22 24 25 26 30 27 29 28 29 31 32 34 35 36 40 37 38 39 1.4293 1.5281 1.1011 1.5118 1.3936 1.5407 1.1045 1.4561 1.5296 1.1061 1.3918 1.104 1.3987 0.9689 0.9781 1.0982 1.4076 1.3535 1.6012 1.4731 1.5967 1.5986 0.9667 0.9668 1.3763 1.3641 1.3762 1.4184 1.0874 1.3097 1.0885 1.3647 1.0213 1.0179 1.0973 1.098 1.5063 1.3565 1.1034 1.0994 1.0987 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 2 5 5 6 1 2 2 2 4 4 7 3 3 3 5 5 8 1 1 1 4 4 9 5 4 1 1 1 15 15 16 14 16 16 16 18 18 19 17 17 3 3 24 23 23 26 23 23 27 24 24 28 25 24 24 31 34 34 34 35 35 36 33 33 33 37 37 38 1 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 12 14 14 14 14 14 14 16 17 17 17 17 17 17 19 21 23 23 23 24 24 24 25 25 25 26 26 26 29 30 30 30 33 33 33 33 33 33 36 36 36 36 36 36 5 6 14 6 14 14 3 4 7 23 7 23 23 5 8 12 8 12 12 4 9 10 9 10 10 11 13 15 16 40 16 40 40 17 18 19 21 19 21 21 20 22 24 25 25 26 30 30 27 29 29 28 29 29 26 31 32 32 35 36 40 36 40 40 37 38 39 38 39 39 105.6536 109.1578 108.0271 109.9333 114.0989 109.7876 111.0761 106.5753 110.8854 108.5184 109.0702 112.9923 108.8013 100.7968 108.287 114.0782 110.3753 110.2236 112.4684 101.7221 111.3997 109.1346 112.5974 109.0928 112.3465 106.0035 106.6458 114.7139 112.3877 104.4142 109.1608 104.866 110.9381 120.7796 116.2555 101.7414 102.1686 115.8631 116.0694 102.5357 111.4831 111.4937 125.6128 127.6839 106.6631 105.4381 120.5485 133.9581 121.2241 111.8316 126.9362 127.3508 110.2182 122.4288 105.8472 111.6315 110.2831 107.0856 111.3388 115.9283 102.0877 116.0317 101.8752 107.4384 111.0289 110.9638 110.301 107.6603 108.1057 108.6783 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A71 A72 14 14 40 40 33 33 17 17 -1 -2 179.6341 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 186.4736 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 5 6 14 2 2 2 6 6 6 14 14 14 2 2 2 5 5 5 6 6 6 1 1 1 2 2 2 7 7 7 23 23 23 2 2 4 4 7 7 3 3 3 8 8 8 12 12 12 3 5 8 1 4 9 1 15 40 1 1 1 15 15 15 16 16 16 14 14 14 16 18 21 16 18 19 3 3 25 25 3 3 24 24 23 23 30 30 23 23 26 26 23 27 24 28 34 34 34 35 35 35 40 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 17 17 17 17 17 17 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 26 26 33 33 33 33 33 33 33 33 33 2 2 2 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 14 14 14 3 3 3 4 4 4 4 4 4 4 4 4 23 23 23 23 23 23 5 5 5 5 5 5 5 5 5 12 12 12 10 10 10 16 16 16 33 33 33 33 33 33 33 33 33 17 17 17 19 19 19 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 30 30 30 30 29 29 29 29 36 36 36 36 36 36 36 36 36 3 3 3 4 9 10 4 9 10 4 9 10 15 16 40 15 16 40 15 16 40 4 7 23 5 8 12 5 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29.5255 0.4403 -178.5203 -0.276 -179.763 68.5284 -171.7786 -51.2875 -64.9241 54.7689 175.2601 -178.0945 -58.4015 62.0897 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.04797 0.00115 0.00132 0.00160 0.00193 0.00245 0.00285 0.00442 0.00448 0.00558 0.00605 0.00748 0.00910 0.01217 0.01909 0.02129 0.02310 0.02471 0.02688 0.02861 0.03022 0.03144 0.03467 0.03835 0.04070 0.04187 0.04215 0.04412 0.04627 0.05008 0.05075 0.05211 0.05228 0.05300 0.05345 0.05729 0.05850 0.06317 0.06620 0.06974 0.07170 0.07585 0.08234 0.08489 0.09375 0.09749 0.10271 0.10569 0.11170 0.11343 0.11982 0.12353 0.13577 0.13793 0.14110 0.14438 0.14564 0.14672 0.15274 0.15704 0.16113 0.16336 0.16428 0.18421 0.18797 0.19661 0.20119 0.20743 0.21373 0.22084 0.22408 0.23696 0.24235 0.25103 0.26991 0.28971 0.30225 0.31869 0.32298 0.32387 0.32735 0.32824 0.33159 0.33648 0.33725 0.34619 0.34816 0.34960 0.35123 0.35317 0.35979 0.36471 0.36827 0.37310 0.38159 0.39388 0.39501 0.40646 0.41995 0.43514 0.44046 0.44089 0.44802 0.46106 0.47551 0.49250 0.50518 0.52616 0.54193 0.54227 0.56662 0.60790 0.64595 0.70253 R18 R38 D98 D100 D96 1 -0.67574 0.67511 0.07944 -0.07817 0.07433 D99 D55 D13 D97 D101 Angle between quadratic step and forces= 75.96 degrees. 1 2 0.00023783 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.70106 2.88770 2.08078 2.85682 2.63360 2.91160 2.08715 2.75168 2.89054 2.09029 2.63020 2.08634 2.64314 1.83094 1.84833 2.07525 2.66001 2.55783 3.02574 2.78383 3.01733 3.02097 1.82687 1.82705 2.60092 2.57778 2.60060 2.68039 2.05489 2.47491 2.05691 2.57885 1.92995 1.92359 2.07365 2.07499 2.84645 2.56339 2.08504 2.07760 2.07617 1.84400 1.90516 1.88543 1.91870 1.99140 1.91616 1.93864 1.86009 1.93531 1.89400 1.90363 1.97209 1.89894 1.75924 1.88996 1.99104 1.92641 1.92376 1.96294 1.77539 1.94429 1.90476 1.96520 1.90403 1.96082 1.85011 1.86132 2.00214 1.96154 1.82237 1.90522 1.83026 1.93624 2.10800 2.02904 1.77572 1.78318 2.02219 2.02579 1.78959 1.94575 1.94593 2.19236 2.22850 1.86162 1.84024 2.10397 2.33801 2.11576 1.95183 2.21545 2.22269 1.92367 2.13679 1.84738 1.94834 1.92480 1.86900 1.94323 2.02333 1.78177 2.02513 1.77806 1.87515 1.93782 1.93668 1.92512 1.87903 1.88680 1.89679 3.13521 3.25458 -0.20295 -2.26549 1.93487 0.53591 2.63355 -1.47451 2.58938 -1.59616 0.57896 -1.53259 0.56505 2.74018 -0.99191 3.10132 1.00123 1.05285 -1.13711 3.04599 -3.06776 1.02547 -1.07462 -0.21991 1.84976 -2.34871 0.54378 -1.47852 2.60463 -1.54652 2.71437 0.51433 2.62239 0.60010 -1.59995 -3.08758 0.09970 1.13672 -1.95919 -0.98021 2.20707 -0.63628 -2.71916 1.37467 1.35870 -0.72418 -2.91353 -2.74561 1.45470 -0.73466 0.85721 2.82135 -1.30402 2.61010 0.68422 -1.50767 -1.46865 2.57268 0.56429 2.42603 -1.82693 0.29964 -1.75208 0.27815 2.40472 0.33253 2.36275 -1.79386 0.64318 2.85663 -1.58070 -1.66976 0.54814 2.77259 2.72625 0.50029 -1.72187 -3.09963 0.00102 0.00423 3.10488 -0.06338 3.09517 3.11698 -0.00766 3.13235 0.00027 0.03975 -3.09234 1.63629 -2.57144 -1.56014 0.51532 0.00769 -3.11577 -0.00482 -3.13746 1.19605 -2.99810 -0.89514 -1.13314 0.95590 3.05887 -3.10833 -1.01930 1.08367 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00003 0.00001 -0.00000 0.00016 0.00016 0.00016 -0.00009 -0.00010 -0.00009 -0.00009 -0.00010 -0.00009 -0.00008 -0.00009 -0.00008 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00007 0.00008 0.00008 -0.00000 0.00001 -0.00000 -0.00016 -0.00018 -0.00019 0.00023 0.00023 0.00020 0.00021 0.00021 0.00018 0.00025 0.00024 0.00022 0.00026 0.00024 0.00027 -0.00042 -0.00042 -0.00042 -0.00016 -0.00017 -0.00017 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00007 0.00007 0.00008 0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 -0.00009 -0.00009 -0.00006 -0.00007 -0.00006 -0.00007 -0.00008 -0.00007 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00007 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00003 0.00001 -0.00001 0.00004 -0.00001 0.00002 -0.00002 -0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00009 0.00003 -0.00015 -0.00015 -0.00014 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00007 0.00008 0.00008 0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00000 0.00003 0.00001 -0.00000 0.00016 0.00016 0.00016 -0.00009 -0.00010 -0.00009 -0.00009 -0.00010 -0.00009 -0.00008 -0.00009 -0.00008 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00007 0.00008 0.00008 -0.00000 0.00001 -0.00000 -0.00016 -0.00018 -0.00019 0.00023 0.00023 0.00020 0.00021 0.00021 0.00018 0.00025 0.00024 0.00022 0.00026 0.00024 0.00027 -0.00042 -0.00042 -0.00042 -0.00016 -0.00017 -0.00017 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00007 0.00007 0.00008 0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 -0.00009 -0.00009 -0.00006 -0.00007 -0.00006 -0.00007 -0.00008 -0.00007 2.70106 2.88769 2.08078 2.85682 2.63360 2.91160 2.08715 2.75168 2.89054 2.09029 2.63020 2.08634 2.64314 1.83094 1.84832 2.07525 2.66001 2.55781 3.02574 2.78383 3.01732 3.02097 1.82687 1.82705 2.60092 2.57777 2.60060 2.68039 2.05489 2.47491 2.05691 2.57885 1.92995 1.92360 2.07365 2.07499 2.84645 2.56333 2.08504 2.07759 2.07617 1.84399 1.90516 1.88544 1.91870 1.99141 1.91615 1.93864 1.86010 1.93531 1.89401 1.90364 1.97208 1.89893 1.75924 1.88997 1.99103 1.92642 1.92376 1.96294 1.77538 1.94430 1.90475 1.96520 1.90403 1.96082 1.85011 1.86131 2.00215 1.96152 1.82234 1.90523 1.83024 1.93628 2.10799 2.02906 1.77571 1.78318 2.02218 2.02578 1.78962 1.94573 1.94593 2.19235 2.22851 1.86162 1.84024 2.10397 2.33801 2.11576 1.95183 2.21545 2.22269 1.92367 2.13678 1.84738 1.94834 1.92480 1.86899 1.94322 2.02333 1.78177 2.02512 1.77806 1.87517 1.93782 1.93668 1.92513 1.87902 1.88680 1.89680 3.13530 3.25460 -0.20310 -2.26564 1.93473 0.53599 2.63364 -1.47441 2.58946 -1.59608 0.57905 -1.53253 0.56513 2.74025 -0.99188 3.10133 1.00123 1.05287 -1.13709 3.04598 -3.06773 1.02548 -1.07462 -0.21976 1.84992 -2.34856 0.54368 -1.47862 2.60453 -1.54661 2.71427 0.51423 2.62231 0.60001 -1.60002 -3.08760 0.09968 1.13668 -1.95922 -0.98024 2.20704 -0.63628 -2.71916 1.37466 1.35871 -0.72417 -2.91353 -2.74560 1.45470 -0.73466 0.85728 2.82143 -1.30394 2.61009 0.68423 -1.50767 -1.46881 2.57250 0.56410 2.42626 -1.82670 0.29984 -1.75187 0.27835 2.40490 0.33277 2.36300 -1.79364 0.64344 2.85687 -1.58043 -1.67019 0.54772 2.77217 2.72609 0.50011 -1.72204 -3.09963 0.00103 0.00423 3.10489 -0.06338 3.09517 3.11698 -0.00766 3.13235 0.00027 0.03974 -3.09235 1.63636 -2.57137 -1.56006 0.51540 0.00769 -3.11577 -0.00482 -3.13746 1.19596 -2.99820 -0.89522 -1.13320 0.95583 3.05880 -3.10840 -1.01937 1.08360 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000982 0.000238 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.856865e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 3 3 3 4 4 4 5 5 10 12 14 14 14 16 17 17 17 19 21 23 23 24 24 25 25 26 26 30 30 33 33 33 33 36 36 36 2 5 6 14 3 4 7 23 5 8 12 9 10 11 13 15 16 40 17 18 19 21 20 22 24 25 26 30 27 29 28 29 31 32 34 35 36 40 37 38 39 1.4293 1.5281 1.1011 1.5118 1.3936 1.5407 1.1045 1.4561 1.5296 1.1061 1.3918 1.104 1.3987 0.9689 0.9781 1.0982 1.4076 1.3535 1.6012 1.4731 1.5967 1.5986 0.9667 0.9668 1.3763 1.3641 1.3762 1.4184 1.0874 1.3097 1.0885 1.3647 1.0213 1.0179 1.0973 1.098 1.5063 1.3565 1.1034 1.0994 1.0987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 2 5 5 6 1 2 2 2 4 4 7 3 3 3 5 5 8 1 1 1 4 4 9 5 4 1 1 1 15 15 16 14 16 16 16 18 18 19 17 17 3 3 24 23 23 26 23 23 27 24 24 28 25 24 24 31 34 34 34 35 35 36 33 33 33 37 37 38 1 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 12 14 14 14 14 14 14 16 17 17 17 17 17 17 19 21 23 23 23 24 24 24 25 25 25 26 26 26 29 30 30 30 33 33 33 33 33 33 36 36 36 36 36 36 5 6 14 6 14 14 3 4 7 23 7 23 23 5 8 12 8 12 12 4 9 10 9 10 10 11 13 15 16 40 16 40 40 17 18 19 21 19 21 21 20 22 24 25 25 26 30 30 27 29 29 28 29 29 26 31 32 32 35 36 40 36 40 40 37 38 39 38 39 39 105.6536 109.1578 108.0271 109.9333 114.0989 109.7876 111.0761 106.5753 110.8854 108.5184 109.0702 112.9923 108.8013 100.7968 108.287 114.0782 110.3753 110.2236 112.4684 101.7221 111.3997 109.1346 112.5974 109.0928 112.3465 106.0035 106.6458 114.7139 112.3877 104.4142 109.1608 104.866 110.9381 120.7796 116.2555 101.7414 102.1686 115.8631 116.0694 102.5357 111.4831 111.4937 125.6128 127.6839 106.6631 105.4381 120.5485 133.9581 121.2241 111.8316 126.9362 127.3508 110.2182 122.4288 105.8472 111.6315 110.2831 107.0856 111.3388 115.9283 102.0877 116.0317 101.8752 107.4384 111.0289 110.9638 110.301 107.6603 108.1057 108.6783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A71 14 40 33 17 -1 179.6341 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 5 6 14 2 2 2 6 6 6 14 14 14 2 2 2 5 5 5 6 6 6 1 1 1 2 2 2 7 7 7 23 23 23 2 2 4 4 7 7 3 3 3 8 8 8 12 12 12 3 5 8 1 4 9 1 15 40 1 1 1 15 15 15 16 16 16 14 14 14 16 18 21 16 18 19 3 3 25 25 3 3 24 24 23 23 30 30 23 23 26 26 23 27 24 28 34 34 34 35 35 35 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 17 17 17 17 17 17 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 26 26 33 33 33 33 33 33 33 33 2 2 2 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 14 14 14 3 3 3 4 4 4 4 4 4 4 4 4 23 23 23 23 23 23 5 5 5 5 5 5 5 5 5 12 12 12 10 10 10 16 16 16 33 33 33 33 33 33 33 33 33 17 17 17 19 19 19 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 30 30 30 30 29 29 29 29 36 36 36 36 36 36 36 36 3 3 3 4 9 10 4 9 10 4 9 10 15 16 40 15 16 40 15 16 40 4 7 23 5 8 12 5 8 12 5 8 12 24 25 24 25 24 25 1 9 10 1 9 10 1 9 10 13 13 13 11 11 11 17 17 17 34 35 36 34 35 36 34 35 36 18 19 21 20 20 20 22 22 22 26 30 26 30 27 29 27 29 28 29 28 29 31 32 31 32 26 26 25 25 37 38 39 37 38 39 37 38 -11.6281 -129.803 110.86 30.7053 150.8915 -84.483 148.3605 -91.4533 33.1722 -87.8112 32.375 157.0005 -56.8321 177.6927 57.3664 60.3237 -65.1514 174.5223 -175.7696 58.7552 -61.5711 -12.6001 105.9832 -134.5713 31.1562 -84.7128 149.2341 -88.6091 155.5218 29.4687 150.252 34.3829 -91.6702 -176.9054 5.7124 65.129 -112.2532 -56.1621 126.4557 -36.4564 -155.7964 78.7627 77.8477 -41.4923 -166.9332 -157.312 83.3479 -42.093 49.1144 161.6516 -74.7149 149.5476 39.2032 -86.3831 -84.1473 147.4038 32.3316 139.0012 -104.6753 17.1682 -100.3868 15.9367 137.7802 19.0524 135.3759 -102.7806 36.8517 163.673 -90.5674 -95.6704 31.406 158.8576 156.2028 28.6644 -98.6558 -177.5955 0.0587 0.2421 177.8964 -3.6314 177.34 178.5898 -0.4387 179.4705 0.0152 2.2772 -177.1781 93.7523 -147.3327 -89.3895 29.5255 0.4403 -178.5203 -0.276 -179.763 68.5284 -171.7786 -51.2875 -64.9241 54.7689 175.2601 -178.0945 -58.4015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 414 A 393 A 393 670 414 86 85 2095.3935834968 40 40 40 1.00e+00 60 F 0.000000 1.429339 0.000000 2.327640 1.393640 0.000000 2.371616 2.353987 1.540750 0.000000 1.528103 2.357283 2.365708 1.529609 0.000000 1.101101 2.070849 3.123654 3.295054 2.166750 0.000000 2.982940 2.063871 1.104471 2.169275 2.838852 3.506992 0.000000 2.759019 2.802098 2.160318 1.106136 2.177478 3.819288 3.040543 0.000000 2.187502 3.284773 3.342501 2.203733 1.104046 2.738848 3.900146 2.449805 0.000000 2.385924 2.986344 2.904647 2.386560 1.398692 2.471175 2.836861 3.334653 2.085546 0.000000 3.156639 3.542899 3.069233 2.358506 1.908487 3.401040 2.843803 3.352553 2.477852 0.968891 0.000000 3.596982 3.549195 2.461901 1.391842 2.397672 4.356842 2.548121 2.082672 2.892296 2.642554 2.073686 0.000000 4.199919 3.838663 2.534585 1.916721 3.214814 5.009734 2.518380 2.409557 3.788107 3.462123 2.885762 0.978093 0.000000 1.511762 2.380302 3.292568 3.165799 2.550890 2.150558 4.199799 3.000412 2.656752 3.713190 4.425561 4.503192 5.062602 0.000000 2.208986 2.680038 3.242111 2.997070 2.880324 3.102085 4.291267 2.468490 2.917468 4.211973 4.748573 4.330681 4.765137 1.098176 0.000000 2.426477 3.643846 4.481668 4.005888 3.041807 2.688503 5.313361 3.813103 2.653378 4.097628 4.837249 5.183825 5.896102 1.407618 2.049905 0.000000 3.362977 4.573174 5.643112 5.358606 4.173186 3.080542 6.340581 5.327420 3.851284 4.892050 5.756586 6.501949 7.255638 2.617595 3.473850 1.601155 0.000000 3.281641 4.338233 5.548952 5.556218 4.283885 2.563378 6.049571 5.780844 4.272264 4.660442 5.611592 6.666213 7.398063 3.080696 4.135453 2.611648 1.473137 0.000000 4.425964 5.786222 6.671599 6.072928 4.779693 4.153450 7.322005 6.030343 4.143454 5.373609 6.141470 7.017075 7.872155 3.812936 4.521122 2.480654 1.596700 2.602251 0.000000 4.475254 5.874798 6.703822 6.067452 4.656848 4.065731 7.230373 6.178970 4.034037 5.012322 5.765116 6.883670 7.786723 4.182844 4.974099 2.954357 2.148171 2.693772 0.966736 0.000000 4.466163 5.449910 6.568048 6.387918 5.430811 4.346571 7.389115 6.141710 5.106854 6.321295 7.162185 7.632769 8.297381 3.318042 3.886494 2.489658 1.598626 2.606835 2.492608 3.338051 0.000000 5.060229 5.969663 7.182658 7.135325 6.132612 4.780300 7.945773 6.959828 5.889479 6.911434 7.798654 8.392981 9.051375 4.035533 4.682736 3.328894 2.150113 2.689351 2.991330 3.738904 0.966832 0.000000 3.447813 2.313350 1.456124 2.499376 3.645926 4.322376 2.092077 2.571195 4.472859 4.338862 4.409216 3.267901 2.945565 3.969208 3.581358 5.277839 6.525245 6.547926 7.652050 7.818655 7.183768 7.803973 0.000000 4.690645 3.639014 2.519655 3.178834 4.582596 5.588321 2.805856 3.161060 5.335008 5.174120 5.003750 3.448215 2.765399 5.202940 4.677484 6.442580 7.782094 7.871872 8.815883 8.964872 8.433715 9.097037 1.376346 0.000000 3.900731 2.745908 2.531706 3.563640 4.499348 4.735846 3.255922 3.363322 5.233558 5.348402 5.574481 4.529061 4.253550 4.012830 3.526678 5.386150 6.546443 6.611375 7.825215 8.133138 6.916466 7.473573 1.364100 2.198137 0.000000 5.562651 4.450130 3.606945 4.329233 5.681320 6.476720 4.012689 4.071578 6.370383 6.407918 6.317079 4.742488 4.072713 5.800098 5.142036 7.083836 8.411229 8.564514 9.538908 9.800775 8.834889 9.470181 2.190116 1.376180 2.133926 0.000000 3.534087 2.469676 2.827460 3.880539 4.472012 4.248788 3.615054 3.698394 5.172558 5.361444 5.767312 5.044156 4.949660 3.457431 3.122957 4.840305 5.833064 5.843879 7.219591 7.580167 6.091072 6.571694 2.140346 3.232417 1.087402 3.196251 0.000000 6.627261 5.533311 4.632991 5.247789 6.662688 7.554047 4.957024 4.941904 7.309252 7.366612 7.194076 5.492150 4.721837 6.830787 6.112272 8.083982 9.445165 9.639757 10.542829 10.817001 9.824140 10.472389 3.252478 2.212739 3.172380 1.088472 4.198773 0.000000 5.170795 4.039543 3.622085 4.515872 5.638771 6.038305 4.225937 4.178261 6.315226 6.492833 6.604194 5.279656 4.810048 5.182036 4.542297 6.511500 7.726275 7.870558 8.980137 9.332029 7.972517 8.540416 2.214662 2.248169 1.309666 1.364667 2.146919 2.154108 0.000000 5.164159 4.299484 2.945423 3.193305 4.648739 6.014932 2.877274 3.394721 5.363678 4.987775 4.560625 2.853757 1.935079 5.893894 5.441044 6.995475 8.363818 8.440835 9.223475 9.251423 9.200272 9.904879 2.427071 1.418400 3.547196 2.572077 4.515099 3.025348 3.649180 0.000000 5.629457 4.663686 3.344433 3.819923 5.148215 6.357398 2.940348 4.223874 5.965152 5.243948 4.777811 3.368036 2.475744 6.525038 6.190652 7.657796 8.935615 8.862304 9.828278 9.792009 9.838710 10.491907 2.945458 2.030489 4.051475 3.070153 4.986922 3.428189 4.146965 1.021285 0.000000 5.977162 5.191733 3.851797 3.869255 5.371830 6.884434 3.873235 3.870351 5.956950 5.780694 5.281614 3.394985 2.445421 6.576238 6.003158 7.620330 9.062710 9.253080 9.854438 9.912095 9.841982 10.590353 3.213565 2.012225 4.168693 2.771438 5.193409 2.889217 4.014272 1.017922 1.640137 0.000000 3.353525 3.363726 4.656838 5.301278 4.849458 3.361163 5.385046 5.235702 5.238249 5.657554 6.470918 6.663871 7.021217 2.706306 3.205850 3.480770 3.546889 3.343820 5.137760 5.612798 3.469530 3.609699 4.936181 6.265628 4.352789 6.478816 3.316583 7.494689 5.424536 7.305720 7.757514 8.078327 0.000000 4.049343 4.323474 5.613891 6.082823 5.489339 3.964394 6.376135 5.937505 5.696967 6.329989 7.183046 7.454267 7.881336 3.151882 3.668651 3.515516 3.231081 3.187125 4.764027 5.352116 2.737641 2.711475 5.926625 7.241675 5.322961 7.423237 4.291589 8.417535 6.338885 8.271116 8.771672 9.008594 1.097326 0.000000 3.845955 3.531359 4.652910 5.417312 5.270035 4.092094 5.440269 5.224455 5.710748 6.176268 6.897243 6.780262 6.999581 3.148541 3.297896 4.118156 4.454813 4.406591 6.012919 6.539908 4.224418 4.426757 4.598073 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AuxInfo=1/0/N:36,33,26,25,24,5,4,1,3,14,30,29,23,10,12,19,21,18,2,16,17,40/E:(16,17)/CRV:3.3,4.3,5.3,12.2,18.1,21.4,22.2/rA:40nCOCCCHHHHOHOHCHOP4O1OHOHNC3C3C3HHN2NHHCHHCHHHH2/rB:s1;s2;s3;s1s4;s1;s3;s4;s5;s5;s10;s4;s12;s1;s14;s14;s16;s17;s17;s19;s17;s21;s3;s23;s23;s24;s25;s26;s25s26;s24;s30;s30;;s33;s33;s33;s36;s36;s36;s14s33;/rC:.4121,-.4835,.5246;-.7155,.2892,.9424;-1.9094,-.3669,.6482;-1.5514,-1.5262,-.3014;-.1402,-1.8662,.1808;1.1261,-.5613,1.3592;-2.3681,-.7793,1.5643;-1.5208,-1.1319,-1.3344;.4668,-2.3602,-.598;-.2276,-2.6287,1.3502;-.9732,-3.2335,1.2196;-2.3818,-2.6365,-.1803;-3.301,-2.3035,-.2102;1.0616,.2288,-.6399;.3958,.4157,-1.493;2.2195,-.4308,-1.0934;3.6347,-.1803,-.3876;3.611,-.0003,1.0743;4.4887,-1.4186,-.9231;4.4838,-2.1512,-.2925;4.2232,1.04,-1.2362;4.8767,1.5412,-.7297;-2.8296,.5921,.0534;-4.1301,.3326,-.315;-2.576,1.887,-.2927;-4.5922,1.5013,-.8757;-1.6133,2.3478,-.0848;-5.5794,1.6875,-1.2948;-3.614,2.4526,-.8566;-4.6888,-.9576,-.1272;-5.1861,-1.0267,.7622;-5.3622,-1.161,-.863;1.6466,2.6337,.4546;2.6448,2.8626,.0605;.8859,3.3007,.0277;1.5626,2.4006,1.9403;1.7516,3.3332,2.4988;.565,2.0373,2.2257;2.31,1.6582,2.2525;1.3621,1.4575,-.1582; 0.5072795 0.1626235 0.1393435 1 -1423.30303882 0.7593 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 5.26D-14 1.00D-09 XBig12= 1.75D+02 3.07D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 5.26D-14 1.00D-09 XBig12= 2.31D+01 5.25D-01. 120 vectors produced by pass 2 Test12= 5.26D-14 1.00D-09 XBig12= 3.75D-01 4.99D-02. 120 vectors produced by pass 3 Test12= 5.26D-14 1.00D-09 XBig12= 4.31D-03 6.02D-03. 120 vectors produced by pass 4 Test12= 5.26D-14 1.00D-09 XBig12= 2.70D-05 3.06D-04. 120 vectors produced by pass 5 Test12= 5.26D-14 1.00D-09 XBig12= 1.47D-07 2.55D-05. 114 vectors produced by pass 6 Test12= 5.26D-14 1.00D-09 XBig12= 9.64D-10 1.77D-06. 37 vectors produced by pass 7 Test12= 5.26D-14 1.00D-09 XBig12= 5.30D-12 1.36D-07. 3 vectors produced by pass 8 Test12= 5.26D-14 1.00D-09 XBig12= 3.72D-14 1.05D-08. 2 vectors produced by pass 9 Test12= 5.26D-14 1.00D-09 XBig12= 4.63D-16 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 876 with 123 vectors. Isotropic polarizability for W= 0.000000 161.04 Bohr**3. 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2.627 -0.508 -0.43 0.938 -0.475 -0.402 0.876 1 C 13 0.3091 -0.1173 0.9438 0.1082 0.9903 0.0876 0.9448 -0.0751 -0.3188 -0.0092 3.0E-4 0.009 0.669 -0.021 -0.648 0.239 -0.007 -0.231 0.223 -0.007 -0.216 2 O 17 0.4219 -0.3636 0.8306 -0.0858 0.8959 0.4358 0.9026 0.2551 -0.3468 -0.0027 -0.0012 0.0038 -0.358 -0.155 0.513 -0.128 -0.055 0.183 -0.119 -0.052 0.171 3 C 13 -0.5188 0.7188 0.4627 0.3176 -0.3404 0.885 0.7937 0.6061 -0.0517 -0.0037 -1.0E-4 0.0038 -0.499 -0.015 0.514 -0.178 -0.005 0.183 -0.166 -0.005 0.171 4 C 13 0.8397 -0.525 0.1389 -0.209 -0.0764 0.9749 0.5013 0.8476 0.1739 -0.0165 -0.0148 0.0312 -2.209 -1.983 4.192 -0.788 -0.707 1.496 -0.737 -0.661 1.398 5 C 13 0.9921 -0.1222 -0.0291 0.1178 0.8242 0.554 -0.0438 -0.553 0.832 -0.0084 -0.004 0.0124 -4.469 -2.132 6.601 -1.595 -0.761 2.355 -1.491 -0.711 2.202 6 H 1 0.5376 -0.3157 0.7819 -0.1325 0.8841 0.4481 0.8327 0.3445 -0.4334 -0.0015 -0.001 0.0025 -0.778 -0.556 1.334 -0.278 -0.198 0.476 -0.259 -0.186 0.445 7 H 1 -0.5175 0.8184 0.2497 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13 0.4088 -0.4409 0.7991 -0.115 0.8437 0.5243 0.9054 0.3062 -0.2942 -0.043 -0.0078 0.0508 -22.937 -4.18 27.117 -8.185 -1.492 9.676 -7.651 -1.394 9.045 34 H 1 -0.5958 -0.195 0.7791 0.478 0.6934 0.5391 -0.6453 0.6937 -0.3199 -0.0427 -0.0083 0.0511 -22.804 -4.442 27.245 -8.137 -1.585 9.722 -7.606 -1.482 9.088 35 H 1 0.9688 -0.2449 0.039 0.2319 0.8391 -0.4921 0.0878 0.4858 0.8697 -0.0123 -0.0077 0.02 -1.655 -1.031 2.686 -0.591 -0.368 0.958 -0.552 -0.344 0.896 36 C 13 0.9769 -0.2124 0.0237 0.2025 0.8842 -0.421 0.0684 0.4161 0.9067 -0.0074 -0.0029 0.0103 -3.924 -1.554 5.478 -1.4 -0.555 1.955 -1.309 -0.518 1.827 37 H 1 0.8616 -0.2834 0.4211 0.2176 0.9557 0.1982 -0.4586 -0.0791 0.8851 -0.0078 -0.0046 0.0124 -4.153 -2.469 6.622 -1.482 -0.881 2.363 -1.385 -0.823 2.209 38 H 1 0.9172 -0.1044 -0.3845 0.1934 0.9604 0.2006 0.3483 -0.2584 0.9011 -0.0078 -0.0046 0.0124 -4.186 -2.441 6.627 -1.494 -0.871 2.365 -1.396 -0.814 2.21 39 H 1 -1603.5847 -1.5074 0.0012 0.0015 0.0020 3.5312 7.0361 19.1593 30.2812 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1603.5847 19.0194 30.2406 36.9233 49.3349 52.9535 82.2604 97.5300 116.5699 121.2741 133.6899 139.6664 168.9997 180.0320 196.7931 217.4566 229.9158 230.7202 257.0157 274.4291 278.1149 295.0090 308.0179 334.4903 352.1033 384.2905 402.7466 419.5165 423.2879 461.0810 472.4632 494.6989 507.8972 523.0071 571.9995 610.4262 637.8858 649.7301 670.8003 689.6664 729.0560 760.2167 780.0062 827.5297 837.9935 862.5109 865.9460 876.3402 891.3473 903.7934 926.2504 929.1694 955.3099 963.8254 968.4915 1023.6001 1037.1519 1043.6869 1069.5805 1072.3974 1102.1048 1128.6965 1147.4273 1152.6265 1173.3995 1180.3884 1192.1070 1207.0375 1208.3703 1212.2767 1238.8943 1243.8857 1250.6070 1279.0267 1281.6872 1303.4613 1336.0806 1346.3525 1350.1393 1359.3693 1376.3422 1380.7943 1390.1352 1412.1498 1417.2061 1429.3177 1434.1936 1444.0756 1448.5748 1464.7517 1478.3848 1487.0197 1490.8839 1558.5480 1607.8495 1659.3404 3038.6383 3043.9757 3060.3257 3066.0698 3106.4003 3112.7945 3130.1376 3144.6524 3168.6013 3194.3154 3263.1260 3293.1106 3513.2895 3589.9031 3607.8160 3810.1524 3877.4519 3880.5570 1.1190 6.3492 5.5969 4.7955 6.2303 5.4488 4.6394 4.8279 2.1338 5.4976 5.2849 5.5337 2.9588 1.8306 3.9218 1.3346 2.0651 1.2957 1.9944 3.0362 2.7677 4.8783 5.5165 4.6061 4.4409 2.9123 4.2144 3.4777 3.8368 4.3636 4.7296 1.4098 2.7022 2.2154 4.3384 4.1315 2.0839 3.7949 4.0039 3.3493 5.2652 1.1284 5.1713 4.6527 1.0770 1.3707 1.3053 1.4696 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